LIPID MAPS

Structure Database (LMSD)

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Common Name

Aspacoside C

Systematic Name

(3β, 5β)-pregn-16(17)-en-3-ol-20-one 3-O-α-l-arabinopyranosyl-(1-4)-β-d-glucopyranoside

Synonyms

LM ID

LMST02030246

Formula

C₃₂H₅₀O₁₁

Exact Mass

Calculate m/z

610.335315

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

JOBHPQGGRHLPEW-HSKWOOTGSA-N

InChi (Click to copy)

InChI=1S/C32H50O11/c1-15(34)19-6-7-20-18-5-4-16-12-17(8-10-31(16,2)21(18)9-11-32(19,20)3)41-30-27(39)25(37)28(23(13-33)42-30)43-29-26(38)24(36)22(35)14-40-29/h6,16-18,20-30,33,35-39H,4-5,7-14H2,1-3H3/t16-,17+,18+,20+,21+,22-,23-,24-,25-,26+,27-,28-,29-,30-,31+,32-/m1/s1

SMILES (Click to copy)

[C@]12(CC[C@]3([H])C[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(C(=O)C)=CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Asparagus cochinchinensis (#100514)

Magnoliopsida (#3398)

C21, C22 pregnane glycosides and cytotoxic C₂₇ spriostanol steroids from Asparagus cochinchinesis.,
Steroids, 2021

Pubmed ID: 34102197

Other Databases

PubChem CID

171119324

Calculated Physicochemical Properties

Heavy Atoms 43

Rings 6

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 579.41

Topological Polar Surface Area 179.51

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 11

logP 4.24

Molar Refractivity 157.24

Admin

Created at

15th Jun 2021

Updated at

25th Oct 2021